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2-Phenyl-[13C6]-phenol

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General Information
Catalog: BLP-005705
CAS: 287389-48-4
Molecular Formula: [13C]6C6H10O
Molecular Weight: 176.16

Chemical Structure

Description	2-Phenyl-[13C6]-phenol is an isotope analogue of 2-Phenylphenol, which is an agricultural fungicide and is no longer used as a food additive. It has been associated with the incidence of bladder cancer in male rats which may be related to its primary metabolite, phenylhydroquinone.
IUPAC Name	2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)phenol
Related CAS	90-43-7 (unlabelled)
Isomeric SMILES	C1=CC=C(C(=C1)[13C]2=[13CH][13CH]=[13CH][13CH]=[13CH]2)O
Canonical SMILES	C1=CC=C(C=C1)C2=CC=CC=C2O
InChI	InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H/i1+1,2+1,3+1,6+1,7+1,10+1
InChI Key	LLEMOWNGBBNAJR-QBTRQFLCSA-N
Boiling Point	282°C
Melting Point	57-59°C
Purity	97% by CP; 99% atom 13C
Appearance	Solid